CID 697903

612042-13-4

Structural Information

Molecular Formula
C10H10F3NO4S
SMILES
C1=CC(=CC(=C1)S(=O)(=O)NCCC(=O)O)C(F)(F)F
InChI
InChI=1S/C10H10F3NO4S/c11-10(12,13)7-2-1-3-8(6-7)19(17,18)14-5-4-9(15)16/h1-3,6,14H,4-5H2,(H,15,16)
InChIKey
XNOHFTISYMPZGD-UHFFFAOYSA-N
Compound name
3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

297.02826 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.03554 164.0
[M+Na]+ 320.01748 169.2
[M+NH4]+ 315.06208 166.8
[M+K]+ 335.99142 165.3
[M-H]- 296.02098 158.3
[M+Na-2H]- 318.00293 165.1
[M]+ 297.02771 162.9
[M]- 297.02881 162.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.